The MDAnalysis Toolkits Registry
☆19May 17, 2026Updated this week
Alternatives and similar repositories for MDAKits
Users that are interested in MDAKits are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆30May 2, 2020Updated 6 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆17Apr 10, 2026Updated last month
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated last month
- References, presentations and other resources☆15Oct 31, 2023Updated 2 years ago
- Python library to run structure based model (SBM) simulations using the OpenMM toolkit☆23Jan 16, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- CHAP is a tool for the functional annotation of ion channel structures:☆22Jan 17, 2024Updated 2 years ago
- A voxel based approach for dynamic cluster analysis of molecular dynamics trajectories.☆32Nov 5, 2025Updated 6 months ago
- A Python toolkit for the analyis of lipid membrane simulations☆35Oct 24, 2025Updated 6 months ago
- A Python package to compute and analyze transport properties.☆17Jul 27, 2025Updated 9 months ago
- Lab policies, training, style guides, etc.☆35Dec 9, 2025Updated 5 months ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆48Aug 19, 2024Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆29Oct 14, 2024Updated last year
- Weighted Ensemble simulation framework in Python☆61May 6, 2026Updated 2 weeks ago
- ☆25Jan 16, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A python toolkit for analysing membrane protein-lipid interactions.☆71Mar 30, 2026Updated last month
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated 3 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆22May 5, 2026Updated 2 weeks ago
- Differentiable Markov Chain Monte Carlo☆15Mar 23, 2024Updated 2 years ago
- TS2CG: Conversion of triangulated surfaces to (coarse grain) membrane models for molecular simulation☆32Apr 17, 2025Updated last year
- Infrastructure to implement and train NNPs☆25Updated this week
- MolSSI SARS-CoV-2 Biomolecular Simulation Data and Algorithm Store☆31Dec 16, 2023Updated 2 years ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆35Sep 13, 2023Updated 2 years ago
- Conversion tool for molecular simulations☆226Jan 22, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Code and results for Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables☆15Sep 29, 2022Updated 3 years ago
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 11 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- A Program for Molecular Structure and Topology Generation of Polymer-Grafted Hybrid Nanostructures☆12Apr 21, 2026Updated last month
- Martini 3 small molecule database☆72May 13, 2026Updated last week
- 📐 Symmetry-corrected RMSD in Python☆115Apr 27, 2026Updated 3 weeks ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Nov 11, 2021Updated 4 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated last week
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆15Sep 20, 2018Updated 7 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an…☆13May 3, 2026Updated 2 weeks ago
- A fast sampling and analysis tool for biomolecules☆17May 2, 2026Updated 2 weeks ago
- OpenMM testbed for constant-pH methodologies.☆25Sep 20, 2021Updated 4 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Oct 31, 2024Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆38May 4, 2026Updated 2 weeks ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆47May 13, 2026Updated last week
- Metal and Water prediction☆14Feb 5, 2025Updated last year